potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide

C14H21BF3KO — CID 83140428

IUPACpotassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
SMILESCCCCCCCOc1ccc([B-](F)(F)F)c(C)c1.[K+]
InChIInChI=1S/C14H21BF3O.K/c1-3-4-5-6-7-10-19-13-8-9-14(12(2)11-13)15(16,17)18;/h8-9,11H,3-7,10H2,1-2H3;/q-1;+1
InChIKeyADUUAHIHZSQESK-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.40
Rot. Bonds8

About potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide

potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide (PubChem CID 83140428) has the molecular formula C14H21BF3KO and a molecular weight of 312.22 g/mol. Its IUPAC name is potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide.

Molecular Properties

Compound Namepotassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
PubChem CID83140428
Molecular FormulaC14H21BF3KO
Molecular Weight312.22 g/mol
Exact Mass312.13
IUPAC Namepotassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
SMILESCCCCCCCOc1ccc([B-](F)(F)F)c(C)c1.[K+]
InChIInChI=1S/C14H21BF3O.K/c1-3-4-5-6-7-10-19-13-8-9-14(12(2)11-13)15(16,17)18;/h8-9,11H,3-7,10H2,1-2H3;/q-1;+1
InChIKeyADUUAHIHZSQESK-UHFFFAOYSA-N
XLogP1.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
potassium trifluoro-(4-hexoxyphenyl)boranuide
CID 63677675
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
2-methyl-4-nonoxyaniline
CID 43128997
potassium trifluoro-(3-pentoxyphenyl)boranuide
CID 63676807
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-2-methylbenzenecarbothioamide
CID 81277711

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide?
The IUPAC name of potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide (CID 83140428) is potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide.
What is the SMILES notation for potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide?
The canonical SMILES for potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide is CCCCCCCOc1ccc([B-](F)(F)F)c(C)c1.[K+].
What is the InChIKey of potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide?
The InChIKey is ADUUAHIHZSQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF3O.K/c1-3-4-5-6-7-10-19-13-8-9-14(12(2)11-13)15(16,17)18;/h8-9,11H,3-7,10H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide?
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide has a molecular weight of 312.22 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide is sourced from PubChem (CID 83140428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).